SchisanlactoneF
PubChem CID: 145709402
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| Compound Synonyms | 1259487-89-2, SchisanlactoneF, Schisanlactone F |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(3R,3aR,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAFMWTPWGPBCDE-SVMARLOJSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.913 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.994 |
| Compound Name | SchisanlactoneF |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.893854000000002 |
| Inchi | InChI=1S/C30H44O4/c1-18(2)21-9-10-24-23(28(21,5)15-14-26(31)32)13-17-29(6)22(12-16-30(24,29)7)20(4)25-11-8-19(3)27(33)34-25/h8,20-22,25H,1,9-17H2,2-7H3,(H,31,32)/t20-,21-,22+,25+,28-,29+,30-/m0/s1 |
| Smiles | CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients